5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride

C11H10BrCl2N3O2S — CID 113366179

IUPAC5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCn1c(-c2ccc(Br)cc2Cl)nnc1S(=O)(=O)Cl
InChIInChI=1S/C11H10BrCl2N3O2S/c1-2-5-17-10(15-16-11(17)20(14,18)19)8-4-3-7(12)6-9(8)13/h3-4,6H,2,5H2,1H3
InChIKeyYQDGXINJGSYULN-UHFFFAOYSA-N
MW399.10 g/mol
LogP3.70
Rot. Bonds4

About 5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride

5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 113366179) has the molecular formula C11H10BrCl2N3O2S and a molecular weight of 399.10 g/mol. Its IUPAC name is 5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID113366179
Molecular FormulaC11H10BrCl2N3O2S
Molecular Weight399.10 g/mol
Exact Mass396.91
IUPAC Name5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCn1c(-c2ccc(Br)cc2Cl)nnc1S(=O)(=O)Cl
InChIInChI=1S/C11H10BrCl2N3O2S/c1-2-5-17-10(15-16-11(17)20(14,18)19)8-4-3-7(12)6-9(8)13/h3-4,6H,2,5H2,1H3
InChIKeyYQDGXINJGSYULN-UHFFFAOYSA-N
XLogP3.70
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.10
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 107944180
3-(bromomethyl)-5-(2,4-dichlorophenyl)-4-propyl-1,2,4-triazole
CID 113302502
5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 113366045
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398898
5-(4-bromo-2-fluorophenyl)-4-ethyl-1,2,4-triazole-3-sulfonamide
CID 113366378
5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107967425
4-cyclopropyl-5-(2,4-dibromophenyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107944168
5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107976241
3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 112742100
3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole
CID 115399740
2-[[5-(2-chloro-4-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392740
N-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19728961

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride (CID 113366179) is 5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride is CCCn1c(-c2ccc(Br)cc2Cl)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is YQDGXINJGSYULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrCl2N3O2S/c1-2-5-17-10(15-16-11(17)20(14,18)19)8-4-3-7(12)6-9(8)13/h3-4,6H,2,5H2,1H3.
What are the key properties of 5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 399.10 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 113366179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).